Publications under review

J.P.F. LeBlanc, A.E. Antipov, F. Becca, I.W. Bulik, G. K.-L. Chan, C.-M. Chung, Y. Deng, M. Ferrero, T.M. Henderson, C.A. Jiménez-Hoyos, E. Kozik, X.-W. Liu, A.J. Millis, N.V. Prokof’ev, M. Qin, G.E. Scuseria, H. Shi, B.V. Svistunov, L.F. Tocchio, I.S. Tupitsyn, S.R. White, S. Zhang, B.-X. Zheng, Z. Zhu, E. Gull, “Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms”, arXiv:1505.02290
B.-X. Zheng, G. K.-L. Chan, “Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory”, arXiv:1504.01784
A.Y. Sokolov, G. K.-L. Chan, “A transformed framework for dynamic correlation in multireference problems”, arXiv:1411.0067

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2015

G.H. Booth, G. K.-L. Chan, “Spectral functions of strongly correlated extended systems via an exact quantum embedding”, Phys. Rev. B 91, 155107 (2015)
W. Hu, G. K.-L. Chan, “Excited state geometry optimization with the density matrix renormalization group as applied to polyenes”, J. Chem. Theory Comput., in press (2015)
T.J. Watson, G. K.-L. Chan, “Correct quantum chemistry in a minimal basis from effective Hamiltonians”, J. Chem. Theory Comput., in press (2015)
R. Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang, G. K.-L. Chan, “The ab-initio density matrix renormalization group in practice”, J. Chem. Phys. 142, 034102 (2015)
Y. Shao, Z. Gan, E. Epifanovsky, A.T. Gilbert, M. Wormit, J. Kussmann, A.W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, M. Goldey, P.R. Horn, L.D. Jacobson, I. Kaliman, R.Z. Khaliullin, T. Kuś, A. Landau, J. Liu, E.I. Proynov, Y.M. Rhee, R.M. Richard, M.A. Rohrdanz, R.P. Steele, E.J. Sundstrom, H.L.W. III, P.M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, G.J. Beran, Y.A. Bernard, E. Berquist, K. Brandhorst, K.B. Bravaya, S.T. Brown, D. Casanova, C.-M. Chang, Y. Chen, S.H. Chien, K.D. Closser, D.L. Crittenden, M. Diedenhofen, R.A.D. Jr, H. Do, A.D. Dutoi, R.G. Edgar, S. Fatehi, L. Fusti-Molnar, A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, M.W. Hanson-Heine, P.H. Harbach, A.W. Hauser, E.G. Hohenstein, Z.C. Holden, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, J. Kim, J. Kim, R.A. King, P. Klunzinger, D. Kosenkov, T. Kowalczyk, C.M. Krauter, K.U. Lao, A.D. Laurent, K.V. Lawler, S.V. Levchenko, C.Y. Lin, F. Liu, E. Livshits, R.C. Lochan, A. Luenser, P. Manohar, S.F. Manzer, S.-P. Mao, N. Mardirossian, A.V. Marenich, S.A. Maurer, N.J. Mayhall, E. Neuscamman, C.M. Oana, R. Olivares-Amaya, D.P. O’Neill, J.A. Parkhill, T.M. Perrine, R. Peverati, A. Prociuk, D.R. Rehn, E. Rosta, N.J. Russ, S.M. Sharada, S. Sharma, D.W. Small, A. Sodt, T. Stein, D. Stück, Y.-C. Su, A.J. Thom, T. Tsuchimochi, V. Vanovschi, L. Vogt, O. Vydrov, T. Wang, M.A. Watson, J. Wenzel, A. White, C.F. Williams, J. Yang, S. Yeganeh, S.R. Yost, Z.-Q. You, I.Y. Zhang, X. Zhang, Y. Zhao, B.R. Brooks, G. K.-L. Chan, D.M. Chipman, C.J. Cramer, W.A.G. III, M.S. Gordon, W.J. Hehre, A. Klamt, H.F.S. III, M.W. Schmidt, C.D. Sherrill, D.G. Truhlar, A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A.T. Bell, N.A. Besley, J.-D. Chai, A. Dreuw, B.D. Dunietz, T.R. Furlani, S.R. Gwaltney, C.-P. Hsu, Y. Jung, J. Kong, D.S. Lambrecht, W. Liang, C. Ochsenfeld, V.A. Rassolov, “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package”, Mol. Phys. 113, 184 (2015)

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2014

J.M. Kinder, C.C. Ralph, G. K.-L. Chan, “Analytic time evolution, random phase approximation, and Green functions for matrix product states”, Quantum Information and Computation for Chemistry, 179 (2014)
S. Sharma, G. K.-L. Chan, “Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states”, J. Chem. Phys. 141, 111101 (2014)
S. Sharma, K. Sivalingam, F. Neese, G. K.-L. Chan, “Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics”, Nature Chem. 6, 927 (2014)
Q. Sun, G. K.-L. Chan, “Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries”, J. Chem. Theory Comput. 10, 3784 (2014)
J. Yang, W. Hu, D. Usvyat, D. Matthews, M. Schütz, G. K.-L. Chan, “Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy”, Science 345, 640 (2014)
S. Wouters, B. Verstichel, D.V. Neck, G. K.-L. Chan, “Projector quantum Monte Carlo with matrix product states”, Phys. Rev. B 90, 045104 (2014)
Q. Chen, G.H. Booth, S. Sharma, G. Knizia, G. K.-L. Chan, “Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model”, Phys. Rev. B 89, 165134 (2014)
S. Sharma, T. Yanai, G.H. Booth, C.J. Umrigar, G. K.-L. Chan, “Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer”, J. Chem. Phys. 140, 104112 (2014)
N. Nakatani, S. Wouters, D.V. Neck, G. K.-L. Chan, “Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states”, J. Chem. Phys. 140, 024108 (2014)

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2013

B.K. Clark, J.M. Kinder, E. Neuscamman, G. K.-L. Chan, M.J. Lawler, “Striped spin liquid crystal ground state instability of kagome antiferromagnets”, Phys. Rev. Lett. 111, 187205 (2013)
S. Wouters, N. Nakatani, D.V. Neck, G. K.-L. Chan, “Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods”, Phys. Rev. B 88, 075122 (2013)
Y. Kurashige, G. K.-L. Chan, T. Yanai, “Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II”, Nature Chem. 5, 660 (2013)
N. Nakatani, G. K.-L. Chan, “Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm”, J. Chem. Phys. 138, 134113 (2013)
G. Knizia, G. K.-L. Chan, “Density matrix embedding: A strong-coupling quantum embedding theory”, J. Chem. Theory Comput. 9, 1428 (2013)
M. Schütz, J. Yang, G. K.-L. Chan, F.R. Manby, H.-J. Werner, “The orbital-specific virtual local triples correction: OSV-L (T)”, J. Chem. Phys. 138, 054109 (2013)

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2012

G.H. Booth, G. K.-L. Chan, “Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo”, J. Chem. Phys. 137, 191102 (2012)
G. Knizia, G. K.-L. Chan, “Density matrix embedding: A simple alternative to dynamical mean-field theory”, Phys. Rev. Lett. 109, 186404 (2012)
G. K.-L. Chan, “Low entanglement wavefunctions”, Wires Comp. Mol. Science 2, 907 (2012)
D. Zgid, E. Gull, G. K.-L. Chan, “Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory”, Phys. Rev. B 86, 165128 (2012)
M.A. Watson, G. K.-L. Chan, “Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment”, J. Chem. Theory Comput. 8, 4013 (2012)
E. Neuscamman, G. K.-L. Chan, “Correlator product state study of molecular magnetism in the giant Keplerate Mo 72 Fe 30″, Phys. Rev. B 86, 064402 (2012)
J. Yang, G. K.-L. Chan, F.R. Manby, M. Schütz, H.-J. Werner, “The orbital-specific-virtual local coupled cluster singles and doubles method”, J. Chem. Phys. 136, 144105 (2012)
S. Sharma, G. K.-L. Chan, “Spin-adapted density matrix renormalization group algorithms for quantum chemistry”, J. Chem. Phys. 136, 124121 (2012)
Y. Kurashige, J. Yang, G. K.-L. Chan, F.R. Manby, “Optimization of orbital-specific virtuals in local Møller-Plesset perturbation theory”, J. Chem. Phys. 136, 124106 (2012)
E. Neuscamman, C.J. Umrigar, G. K.-L. Chan, “Optimizing large parameter sets in variational quantum Monte Carlo”, Phys. Rev. B 85, 045103 (2012)
T. Yanai, Y. Kurashige, E. Neuscamman, G. K.-L. Chan, “Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition”, Phys. Chem. Chem. Phys. 14, 7809 (2012)

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2011

J. Hachmann, B.A. Frazier, P.T. Wolczanski, G. K.-L. Chan, “A Theoretical Study of the 3d-M (smif) 2 Complexes: Structure, Magnetism, and Oxidation States”, ChemPhysChem 12, 3236 (2011)
E. Neuscamman, H. Changlani, J. Kinder, G. K.-L. Chan, “Nonstochastic algorithms for Jastrow-Slater and correlator product state wave functions”, Phys. Rev. B 84, 205132 (2011)
J.M. Kinder, G. K.-L. Chan, J. Park, “Uniform peak optical conductivity in single-walled carbon nanotubes”, Phys. Rev. B 84, 125428 (2011)
E.S. Tam, J.J. Parks, W.W. Shum, Y.-W. Zhong, M.B. Santiago-Berríos, X. Zheng, W. Yang, G. K.-L. Chan, H.D. Abruna, D.C. Ralph, “Single-molecule conductance of pyridine-terminated dithienylethene switch molecules”, ACS Nano 5, 5115 (2011)
G. K.-L. Chan, S. Sharma, “The density matrix renormalization group in quantum chemistry”, Ann. Rev. Phys. Chem. 62, 465 (2011)
D. Zgid, G. K.-L. Chan, “Dynamical mean-field theory from a quantum chemical perspective”, J. Chem. Phys. 134, 094115 (2011)
J. Yang, Y. Kurashige, F.R. Manby, G. K.-L. Chan, “Tensor factorizations of local second-order Møller-Plesset theory”, J. Chem. Phys. 134, 044123 (2011)
D.Y. Joh, J. Kinder, L.H. Herman, S.-Y. Ju, M.A. Segal, J.N. Johnson, G. K.-L. Chan, J. Park, “Single-walled carbon nanotubes as excitonic optical wires”, Nature Nanotechnology 6, 51 (2011)

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2010

D.Y. Joh, L.H. Herman, S.-Y. Ju, J. Kinder, M.A. Segal, J.N. Johnson, G. K.-L. Chan, J. Park, “On-chip Rayleigh imaging and spectroscopy of carbon nanotubes”, Nano Lett. 11, 1 (2010)
J.J. Parks, A.R. Champagne, T.A. Costi, W.W. Shum, A.N. Pasupathy, E. Neuscamman, S. Flores-Torres, P.S. Cornaglia, A.A. Aligia, C.A. Balseiro, G.K.-.L. Chan, H.D. Abruna, D.C. Ralph, “Mechanical control of spin states in spin-1 molecules and the underscreened Kondo effect”, Science 328, 1370 (2010)
E. Neuscamman, T. Yanai, G. K.-L. Chan, “A review of canonical transformation theory”, Int. Rev. Phys. Chem. 29, 231 (2010)
E. Neuscamman, T. Yanai, G. K.-L. Chan, “Strongly contracted canonical transformation theory”, J. Chem. Phys. 132, 024106 (2010)
T. Yanai, Y. Kurashige, E. Neuscamman, G. K.-L. Chan, “Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory”, J. Chem. Phys. 132, 024105 (2010)

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2009

G. K.-L. Chan, D. Zgid, “The density matrix renormalization group in quantum chemistry”, Ann. Rep. Comp. Chem. 5, 149 (2009)
H.J. Changlani, J.M. Kinder, C.J. Umrigar, G. K.-L. Chan, “Approximating strongly correlated wave functions with correlator product states”, Phys. Rev. B 80, 245116 (2009)
D. Zgid, D. Ghosh, E. Neuscamman, G. K.-L. Chan, “A study of cumulant approximations to n-electron valence multireference perturbation theory”, J. Chem. Phys. 130, 194107 (2009)
J.J. Dorando, J. Hachmann, G. K.-L. Chan, “Analytic response theory for the density matrix renormalization group”, J. Chem. Phys. 130, 184111 (2009)
J.M. Kinder, J.J. Dorando, H. Wang, G. K.-L. Chan, “Perfect reflection of chiral fermions in gated graphene nanoribbons”, Nano Lett. 9, 1980 (2009)
E. Neuscamman, T. Yanai, G. K.-L. Chan, “Quadratic canonical transformation theory and higher order density matrices”, J. Chem. Phys. 130, 124102 (2009)
T. Yanai, Y. Kurashige, D. Ghosh, G. K.-L. Chan, “Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations”, Int. J. Quantum Chem. 109, 2178 (2009)

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2008

D. Ghosh, J. Hachmann, T. Yanai, G. K.-L. Chan, “Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene”, J. Chem. Phys. 128, 144117 (2008)
G. K.-L. Chan, “Density matrix renormalisation group Lagrangians”, Phys. Chem. Chem. Phys. 10, 3454 (2008)

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2007

H. Wang, G. K.-L. Chan, “Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory”, Phys. Rev. B 76, 193310 (2007)
J. Hachmann, J.J. Dorando, M. Avilés, G. K.-L. Chan, “The radical character of the acenes: A density matrix renormalization group study”, J. Chem. Phys. 127, 134309 (2007)
T. Yanai, G. K.-L. Chan, “Canonical transformation theory from extended normal ordering”, J. Chem. Phys. 127, 104107 (2007)
J.J. Dorando, J. Hachmann, G. K.-L. Chan, “Targeted excited state algorithms”, J. Chem. Phys. 127, 084109 (2007)
G. K.-L. Chan, T. Yanai, “Canonical Transformation Theory for Dynamic Correlations in Multireference Problems”, Adv. Chem. Phys. 134, 343 (2007)

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2006

J. Hachmann, W. Cardoen, G. K.-L. Chan, “Multireference correlation in long molecules with the quadratic scaling density matrix renormalization group”, J. Chem. Phys. 125, 144101 (2006)
T. Yanai, G. K.-L. Chan, “Canonical transformation theory for multireference problems”, J. Chem. Phys. 124, 194106 (2006)
O. Hino, T. Kinoshita, G. K.-L. Chan, R.J. Bartlett, “Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone”, J. Chem. Phys. 124, 114311 (2006)

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2005

G. K.-L. Chan, T.V. Voorhis, “Density-matrix renormalization-group algorithms with nonorthogonal orbitals and non-Hermitian operators, and applications to polyenes”, J. Chem. Phys. 122, 204101 (2005)
G. K.-L. Chan, R. Finken, “Time-dependent density functional theory of classical fluids”, Phys. Rev. Lett. 94, 183001 (2005)
P.T. Galek, N.C. Handy, A.J. Cohen, G. K.-L. Chan, “Hartree-Fock orbitals which obey the nuclear cusp condition”, Chem. Phys. Lett. 404, 156 (2005)

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2004

G. K.-L. Chan, M. Kállay, J. Gauss, “State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve”, J. Chem. Phys. 121, 6110 (2004)
J. Hachmann, P.T. Galek, T. Yanai, G. K.-L. Chan, N.C. Handy, “The nodes of Hartree-Fock wavefunctions and their orbitals”, Chem. Phys. Lett. 392, 55 (2004)
G. K.-L. Chan, “An algorithm for large scale density matrix renormalization group calculations”, J. Chem. Phys. 120, 3172 (2004)

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2003

G. K.-L. Chan, M. Head-Gordon, “Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrödinger equation for water”, J. Chem. Phys. 118, 8551 (2003)

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2002

G. K.-L. Chan, P.W. Ayers, E.S.C. Iii, “On the distribution of eigenvalues of grand canonical density matrices”, J. Stat. Phys. 109, 289 (2002)
G. K.-L. Chan, M. Head-Gordon, “Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group”, J. Chem. Phys. 116, 4462 (2002)

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2001

G. K.-L. Chan, A.J. Cohen, N.C. Handy, “Thomas-Fermi-Dirac-von Weizsäcker models in finite systems”, J. Chem. Phys. 114, 631 (2001)

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2000

G. K.-L. Chan, N.C. Handy, “An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals”, J. Chem. Phys. 112, 5639 (2000)

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1999

G. K.-L. Chan, N.C. Handy, “Optimized Lieb-Oxford bound for the exchange-correlation energy”, Phys. Rev. A 59, 3075 (1999)
G. K.-L. Chan, N.C. Handy, “Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory”, Phys. Rev. A 59, 2670 (1999)
G. K.-L. Chan, “A fresh look at ensembles: derivative discontinuities in density functional theory”, J. Chem. Phys. 110, 4710 (1999)

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1998

G. K.-L. Chan, N.C. Handy, “A new chemical concept: Shape chemical potentials”, J. Chem. Phys. 109, 6287 (1998)

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1997

G. K.-L. Chan, D.J. Tozer, N.C. Handy, “Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory”, J. Chem. Phys. 107, 1536 (1997)

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1996

G. K.-L. Chan, N.C. Handy, “C8H8: a density functional theory study of molecular geometries introducing the localised bond density”, J. Chem. Soc., Faraday Trans. 92, 3015 (1996)

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